(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-(4-phenoxyphenyl)pentanamide

• ChemBase ID: 225828
• Molecular Formular: C36H49NO4
• Molecular Mass: 559.77856
• Monoisotopic Mass: 559.36615905
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1ccc(cc1)Oc1ccccc1)C)C)C
• InChI: InChI=1S/C36H49NO4/c1-23(9-18-34(40)37-25-11-13-28(14-12-25)41-27-7-5-4-6-8-27)30-16-17-31-29-15-10-24-21-26(38)19-20-35(24,2)32(29)22-33(39)36(30,31)3/h4-8,11-14,23-24,26,29-33,38-39H,9-10,15-22H2,1-3H3,(H,37,40)/t23-,24-,26-,29+,30-,31+,32+,33+,35+,36-/m1/s1
• InChIKey: VAHFZRNCECOBFL-GUUVLKNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(4-phenoxyphenyl)pentanamide
• IUPAC Traditional name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(4-phenoxyphenyl)pentanamide

Database IDs

• PubChem SID: 164281738
• PubChem CID: 71753597

CALCULATED PROPERTIES

• Acid pKa: 14.626667
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.725848
• LogD (pH = 7.4): 6.725848
• Log P: 6.725848
• Molar Refractivity: 163.7149 cm^3
• Polarizability: 64.38276 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds